NP-MRD: Showing NP-Card for (-)-Scupontin D (NP0083201)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 04:14:54 UTC

Updated at

2022-04-29 04:14:54 UTC

NP-MRD ID

NP0083201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Scupontin D

Description

(15S)-Scupontin D belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (-)-Scupontin D is found in Scutellaria pontica. Based on a literature review very few articles have been published on (15S)-Scupontin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206142D          

 45 49  0  0  1  0            999 V2000
    0.0434   -1.9199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8638   -1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1060   -0.4987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4416   -1.2524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2065   -0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -1.7137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9008   -1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -2.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9474   -2.7656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1543   -2.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305   -3.1336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2017   -2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145   -3.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554    0.9224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5651    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    0.3412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7175    0.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403    1.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -0.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -1.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -2.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
  8 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  6  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  1  0  0  0
  4 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  3 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  1 45  1  1  0  0  0
M  END

     RDKit          3D

 93 97  0  0  0  0  0  0  0  0999 V2000
   11.1081    0.7125    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3680    1.3717    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8669    2.3012   -0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    0.9680   -0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3494    1.5867   -1.0780 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0193    0.5760   -2.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1085    2.2505   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582    1.2555   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    0.0445   -0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372    1.5819    0.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    0.6419    1.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7792    0.9751    2.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    0.5827    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -0.3834    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.0823    1.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -0.5772    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -1.4877    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -1.5304   -0.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6050   -2.5245    0.2696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0866   -3.1831    1.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397   -4.5649    1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -5.2617    2.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -5.2358    0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205   -1.8709    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473   -0.5644    1.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2902   -0.7932    2.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804    0.4579    0.5440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1886    1.2805    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774    1.4469   -0.0969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8476    2.1636    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2447    1.8229    0.4274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0936    3.0570    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3743    2.9052   -1.3328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6384    4.1160   -1.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1784    2.3605   -1.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0346    1.2592   -0.9384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7389    0.7615   -0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   -0.2763   -0.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7421    0.6427   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -0.0859   -2.8339 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1811   -0.0525   -2.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -1.4726   -2.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978   -2.1817   -1.6494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7734   -3.5313   -1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -2.4643   -1.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0049   -0.3836    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1763    1.0364    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6832    0.9961    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9924    2.3812   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.4165   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9415    0.6733   -2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5487    0.8288   -3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574    2.8371   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018    2.9311    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239   -0.3587    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    1.6395    2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339    0.0527    3.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    1.5471    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    1.6193    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621    0.3198   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -1.2810    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   -2.4802    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -3.3274   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -5.2790    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635   -6.2914    2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -4.7744    3.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905   -2.5753    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356   -1.8284   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -0.1541    1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636   -0.4756    2.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128   -1.8887    2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -0.3835    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    0.9342    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987    1.3837    2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902    2.3264    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043    2.2303   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447    2.0455    1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    3.2740    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7814    1.1517    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4526    3.9544    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0122    3.0720    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2242    2.1904   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5593    4.1354   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078    0.5379   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -0.6572   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750    1.2632   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    1.2742   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    0.3609   -3.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -0.7424   -3.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411   -1.4630   -2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -1.9637   -3.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -4.2545   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832   -4.0161   -2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 27 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 38 18  1  0
 43 45  1  6
 43 18  1  0
 37 29  1  0
 36 31  1  0
  6 50  1  0
  6 51  1  0
  6 52  1  0
  5 49  1  6
  7 53  1  0
  7 54  1  0
 11 55  1  1
 12 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 17 61  1  0
 17 62  1  0
 19 63  1  6
 24 67  1  0
 24 68  1  0
 25 69  1  1
 26 70  1  0
 26 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  6
 30 77  1  0
 30 78  1  0
 31 79  1  1
 32 80  1  0
 32 81  1  0
 33 82  1  1
 34 83  1  0
 36 84  1  6
 38 85  1  6
 39 86  1  0
 39 87  1  0
 40 88  1  6
 41 89  1  0
 42 90  1  0
 42 91  1  0
 44 92  1  0
 44 93  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1652304292206142D          

 45 49  0  0  1  0            999 V2000
    0.0434   -1.9199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8638   -1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1060   -0.4987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4416   -1.2524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2065   -0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -1.7137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9008   -1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -2.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9474   -2.7656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1543   -2.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305   -3.1336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2017   -2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145   -3.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554    0.9224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5651    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    0.3412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7175    0.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403    1.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -0.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -1.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -2.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
  8 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  6  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  1  0  0  0
  4 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  3 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  1 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0083201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CC(=O)O[C@@H](C)CC(=O)OC[C@@]12[C@H](C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C[C@@H](O)O[C@H]4O3)[C@H]1C[C@@H](O)C[C@]21CO1)OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O13/c1-16-7-25(43-20(5)34)32(15-39-26(36)8-18(3)42-27(37)9-17(2)41-19(4)33)23(12-22(35)13-31(32)14-40-31)30(16,6)24-10-21-11-28(38)45-29(21)44-24/h16-18,21-25,28-29,35,38H,7-15H2,1-6H3/t16-,17+,18+,21+,22-,23-,24+,25+,28+,29-,30+,31+,32+/m1/s1

> <INCHI_KEY>
SBFVLEKYZPNMID-DYFIVUHESA-N

> <FORMULA>
C32H48O13

> <MOLECULAR_WEIGHT>
640.723

> <EXACT_MASS>
640.309491606

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.62047211232385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-{[(1R,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-hydroxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-yl]methoxy}-4-oxobutan-2-yl (3S)-3-(acetyloxy)butanoate

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
0.7626258126666667

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.151883698463443

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.39095555912208

> <JCHEM_PKA_STRONGEST_BASIC>
-2.732696339059072

> <JCHEM_POLAR_SURFACE_AREA>
176.64999999999998

> <JCHEM_REFRACTIVITY>
152.95430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[(1R,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-hydroxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-ylmethoxy]-4-oxobutan-2-yl (3S)-3-(acetyloxy)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       0.081  -3.584   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.612  -3.423   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.239  -2.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.198  -0.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.824  -2.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.252  -1.761   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.101  -3.199   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.548  -2.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.496  -3.886   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.635  -5.163   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.155  -4.738   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.583  -6.376   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.030  -5.849   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.977  -4.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.307  -6.711   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.103   0.315   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.477   1.722   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.055   1.883   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.960   0.637   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.206   1.542   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.367   0.010   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.382   2.968   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.770  -1.855   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.676  -3.101   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.009  -3.871   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.049  -4.508   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.545  -4.991   0.000  0.00  0.00           C+0
CONECT    1    2    6   45                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5   20   24                                             
CONECT    5    4    6   17                                                  
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14                                                            
CONECT   17    5   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19    4   21   22                                             
CONECT   21   20   22                                                       
CONECT   22   21   20                                                       
CONECT   23   18                                                            
CONECT   24    4   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    3   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    1                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₈O₁₃

Average Mass

640.7230 Da

Monoisotopic Mass

640.30949 Da

IUPAC Name

(2S)-4-{[(1R,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-hydroxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-yl]methoxy}-4-oxobutan-2-yl (3S)-3-(acetyloxy)butanoate

Traditional Name

(2S)-4-[(1R,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-hydroxy-hexahydrofuro[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-ylmethoxy]-4-oxobutan-2-yl (3S)-3-(acetyloxy)butanoate

CAS Registry Number

Not Available

SMILES

C[C@@H](CC(=O)O[C@@H](C)CC(=O)OC[C@@]12[C@H](C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C[C@@H](O)O[C@H]4O3)[C@H]1C[C@@H](O)C[C@]21CO1)OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C32H48O13/c1-16-7-25(43-20(5)34)32(15-39-26(36)8-18(3)42-27(37)9-17(2)41-19(4)33)23(12-22(35)13-31(32)14-40-31)30(16,6)24-10-21-11-28(38)45-29(21)44-24/h16-18,21-25,28-29,35,38H,7-15H2,1-6H3/t16-,17+,18+,21+,22-,23-,24+,25+,28+,29-,30+,31+,32+/m1/s1

InChI Key

SBFVLEKYZPNMID-DYFIVUHESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scutellaria pontica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Furofuran
Fatty acid ester
Fatty acyl
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Ether
Oxirane
Dialkyl ether
Acetal
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.39	ALOGPS
logP	0.76	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.39	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	176.65 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	152.95 m³·mol⁻¹	ChemAxon
Polarizability	65.62 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101350401

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Scupontin D (NP0083201)

MOL for NP0083201 ((-)-Scupontin D)

3D MOL for NP0083201 ((-)-Scupontin D)

3D SDF for NP0083201 ((-)-Scupontin D)

3D-SDF for NP0083201 ((-)-Scupontin D)

PDB for NP0083201 ((-)-Scupontin D)

3D PDB for NP0083201 ((-)-Scupontin D)

SMILES for NP0083201 ((-)-Scupontin D)

INCHI for NP0083201 ((-)-Scupontin D)

Structure for NP0083201 ((-)-Scupontin D)

3D Structure for NP0083201 ((-)-Scupontin D)